- Quantum chemical modeling of the reaction pathway with cluster model of molybdenum active site as well as with QM:MM modeling of the whole enzyme subunit. Verification of the hypothetical reaction mechanism with modeling of the reaction with various substrates. Prediction of theoretical intrinsic kinetic isotope effect (iKIE)

- Prediction of biological activity with ANN and QSAR equations based on quantum chemical parameters.

Achievements:

DSc (2013) Institute of Catalysis and Surface Chemistry of the Polish Academy of Sciences. Thesis title 'Experimental and theoretical studies of reaction mechanism and enantioselectivity as well as modeling of reactivity with advanced data exploration methods in case of ethylbenzene dehydrogenase.'